4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline

C₁₄₆H₂₄₃N₇O₁₀S — CID 159112164

About 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline

4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline (PubChem CID 159112164) has the molecular formula C₁₄₆H₂₄₃N₇O₁₀S and a molecular weight of 2288.66 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline
• PubChem CID: 159112164
• Molecular Formula: C₁₄₆H₂₄₃N₇O₁₀S
• Molecular Weight: 2288.66 g/mol
• Exact Mass: 2286.84
• IUPAC Name: 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCc2ccccc21.CN1CCc2ccccc2C1.Cn1cnc2ccccc21.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2
• InChI: InChI=1S/2C10H13N.C9H10O.C8H8N2.C8H9N.2C8H8O2.C8H8O.C8H6O.C7H5NO.C7H5NS.C7H6O2.24C2H6/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-11-7-6-9-4-2-3-5-10(9)8-11;1-2-4-9-7-10-6-5-8(9)3-1;1-10-6-9-7-4-2-3-5-8(7)10;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;24*1-2/h2-3,5,7H,4,6,8H2,1H3;2-5H,6-8H2,1H3;1-4H,5-7H2;2-6H,1H3;2,4,6H,1,3,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;2*1-5H;1-4H,5H2;24*1-2H3
• InChIKey: KEQCDUHDPVDNIU-UHFFFAOYSA-N
• XLogP: 45.88
• TPSA: 163.09 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2288.66
LogP ≤ 5	45.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline?

The IUPAC name of 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline (CID 159112164) is 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline.

What is the SMILES notation for 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline?

The canonical SMILES for 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCc2ccccc21.CN1CCc2ccccc2C1.Cn1cnc2ccccc21.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.

What is the InChIKey of 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline?

The InChIKey is KEQCDUHDPVDNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N.C9H10O.C8H8N2.C8H9N.2C8H8O2.C8H8O.C8H6O.C7H5NO.C7H5NS.C7H6O2.24C2H6/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-11-7-6-9-4-2-3-5-10(9)8-11;1-2-4-9-7-10-6-5-8(9)3-1;1-10-6-9-7-4-2-3-5-8(7)10;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7;24*1-2/h2-3,5,7H,4,6,8H2,1H3;2-5H,6-8H2,1H3;1-4H,5-7H2;2-6H,1H3;2,4,6H,1,3,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-6H;2*1-5H;1-4H,5H2;24*1-2H3.

What are the key properties of 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline?

4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 2288.66 g/mol, XLogP of 45.88, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 159112164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159112164 — identifiers, structure, computed properties (public domain)

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